3-[(1R,2R,8R,11R,12R,14R,16R,17S)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-16-yl]pyrrole-2,5-dione
PubChem CID: 155512573
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| Compound Synonyms | CHEMBL4437491 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(1R,2R,8R,11R,12R,14R,16R,17S)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-16-yl]pyrrole-2,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C26H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MQKCPVKVDKVHAN-CSHPKFBUSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.107 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.189 |
| Compound Name | 3-[(1R,2R,8R,11R,12R,14R,16R,17S)-2,7,7,11,17-pentamethyl-5,10-dioxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-16-yl]pyrrole-2,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.215 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 453.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.154617000000002 |
| Inchi | InChI=1S/C26H31NO6/c1-22(2)16-12-17(28)25(5)15(23(16,3)8-7-20(30)33-22)6-9-24(4)14(11-18-26(24,25)32-18)13-10-19(29)27-21(13)31/h7-8,10,14-16,18H,6,9,11-12H2,1-5H3,(H,27,29,31)/t14-,15+,16-,18+,23+,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=CC(=O)NC6=O)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients